ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Updated fix rigid/nh for the (g_f == 0) case

Browse Source
This commit is contained in:
Trung Nguyen
2021-04-06 00:19:20 -05:00
parent 2fc9734fab
commit 8e28252ac9
2 changed files with 4 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/RIGID/fix_rigid_nh.cpp
View File

@ -234,8 +234,6 @@ void FixRigidNH::init()
} }
g_f = nf_t + nf_r; g_f = nf_t + nf_r;
onednft = 1.0 + (double)(dimension) / (double)g_f;
onednfr = (double) (dimension) / (double)g_f;
// see Table 1 in Kamberaj et al // see Table 1 in Kamberaj et al
@ -719,6 +717,8 @@ void FixRigidNH::final_integrate()
void FixRigidNH::nhc_temp_integrate() void FixRigidNH::nhc_temp_integrate()
{ {
if (g_f == 0) return;
int i,j,k; int i,j,k;
double kt,gfkt_t,gfkt_r,tmp,ms,s,s2; double kt,gfkt_t,gfkt_r,tmp,ms,s,s2;
@ -1063,6 +1063,8 @@ void FixRigidNH::compute_press_target()
void FixRigidNH::nh_epsilon_dot() void FixRigidNH::nh_epsilon_dot()
{ {
if (g_f == 0) return;
int i; int i;
double volume,scale,f_epsilon; double volume,scale,f_epsilon;

2
src/RIGID/fix_rigid_nh.h
View File

@ -38,8 +38,6 @@ class FixRigidNH : public FixRigid {
double boltz,nktv2p,mvv2e; // boltzman constant, conversion factors double boltz,nktv2p,mvv2e; // boltzman constant, conversion factors
int nf_t,nf_r; // trans/rot degrees of freedom int nf_t,nf_r; // trans/rot degrees of freedom
double onednft,onednfr; // factors 1 + dimension/trans(rot)
// degrees of freedom
double *w,*wdti1,*wdti2,*wdti4; // Yoshida-Suzuki coefficients double *w,*wdti1,*wdti2,*wdti4; // Yoshida-Suzuki coefficients
double *q_t,*q_r; // trans/rot thermostat masses double *q_t,*q_r; // trans/rot thermostat masses
double *eta_t,*eta_r; // trans/rot thermostat positions double *eta_t,*eta_r; // trans/rot thermostat positions